Are you interested in seeing PhD and Post-PhD positions here in the group?
Anonymous Poll
96%
Yes
4%
No
Free software GabEdit
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem
Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem , (partially) ErgoSCF and (partially) ADF calculation results, including the following:
* Molecular orbitals.
* Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
* Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
* Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
* Animation of the normal modes corresponding to vibrational frequencies.
* Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
* Animation of contours, Animation of planes colorcoded.
* Gabedit can display UV-Vis, IR and Raman computed spectra.
* Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded.
* Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
* Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).
* Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters)
http://gabedit.sourceforge.net/
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem
Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem , (partially) ErgoSCF and (partially) ADF calculation results, including the following:
* Molecular orbitals.
* Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
* Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
* Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
* Animation of the normal modes corresponding to vibrational frequencies.
* Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
* Animation of contours, Animation of planes colorcoded.
* Gabedit can display UV-Vis, IR and Raman computed spectra.
* Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded.
* Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
* Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).
* Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters)
http://gabedit.sourceforge.net/
gabedit.sourceforge.net
Gabedit : A graphical user interface to computational chemistry packages
Free webinar: Protein Simulations and Docking with SCIGRESS
----------------------------
We are happy to invite you to a free webinar: Protein Simulations and Docking with SCIGRESS.
Date: 07 April 2021
Time: 11:00AM CET
Duration: 1h
Do not miss the opportunity to attend our second Fujitsu webinar. This time we will focus on molecular docking and protein simulations. Here you have the link to the webinar: https://meet.google.com/uaa-dwnn-cja
A taste of what awaits you may be seen in the YouTube movie Docking drug-like molecules to SARS-Cov-2 Spike Protein: https://www.youtube.com/watch?v=KPYDV3dLie8
We hope to see you at the workshop!
Fujitsu Computational Chemistry Group
----------------------------
We are happy to invite you to a free webinar: Protein Simulations and Docking with SCIGRESS.
Date: 07 April 2021
Time: 11:00AM CET
Duration: 1h
Do not miss the opportunity to attend our second Fujitsu webinar. This time we will focus on molecular docking and protein simulations. Here you have the link to the webinar: https://meet.google.com/uaa-dwnn-cja
A taste of what awaits you may be seen in the YouTube movie Docking drug-like molecules to SARS-Cov-2 Spike Protein: https://www.youtube.com/watch?v=KPYDV3dLie8
We hope to see you at the workshop!
Fujitsu Computational Chemistry Group
Google
Real-time meetings by Google. Using your browser, share your video, desktop, and presentations with teammates and customers.
Electrons are caught in the act of relaxing — over quadrillionths of a second : Research Highlights
https://www.nature.com/articles/d41586-021-00434-z
https://www.nature.com/articles/d41586-021-00434-z
Nature
Electrons are caught in the act of relaxing — over quadrillionths of a second
Physicists fire lasers at electrons to understand how the particles gain and shed energy.
MolMapNet: An out-of-the-box deep learning model to predict pharmaceutical properties
https://techxplore.com/news/2021-03-molmapnet-out-of-the-box-deep-pharmaceutical-properties.html
https://techxplore.com/news/2021-03-molmapnet-out-of-the-box-deep-pharmaceutical-properties.html
Tech Xplore
MolMapNet: An out-of-the-box deep learning model to predict pharmaceutical properties
Over the past few decades, computer scientists have developed deep learning tools for a broad variety of applications, including for the analysis of pharmaceutical drugs. Most recently, deep learning ...
Century-old problem solved with first-ever 3D atomic imaging of an amorphous solid
https://phys.org/news/2021-03-century-old-problem-first-ever-3d-atomic.html
https://phys.org/news/2021-03-century-old-problem-first-ever-3d-atomic.html
phys.org
Century-old problem solved with first-ever 3D atomic imaging of an amorphous solid
Glass, rubber and plastics all belong to a class of matter called amorphous solids. And in spite of how common they are in our everyday lives, amorphous solids have long posed a challenge to scientists.
Forwarded from Henrique
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Good news! Entos Envision is now free for academics!
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Starting today, Entos Envision is free to use for all academic researchers, educators, and students.
Envision is a cloud-based user interface for real-time quantum chemistry. We hope to empower the chemical intuition of all chemists Test tube
#compchem
https://envision.entos.ai
-----------
Starting today, Entos Envision is free to use for all academic researchers, educators, and students.
Envision is a cloud-based user interface for real-time quantum chemistry. We hope to empower the chemical intuition of all chemists Test tube
#compchem
https://envision.entos.ai
https://www-genengnews-com.cdn.ampproject.org/v/s/www.genengnews.com/insights/ai-in-drug-discovery-starts-to-live-up-to-the-hype/amp/?amp_js_v=a6&_gsa=1&usqp=mq331AQFKAGwASA%3D#aoh=16174493387114&csi=0&referrer=https%3A%2F%2Fwww.google.com&_tf=From %251%24s&share=https%3A%2F%2Fwww.genengnews.com%2Finsights%2Fai-in-drug-discovery-starts-to-live-up-to-the-hype%2F
https://www.genengnews.com/insights/ai-in-drug-discovery-starts-to-live-up-to-the-hype/
https://www.genengnews.com/insights/ai-in-drug-discovery-starts-to-live-up-to-the-hype/
quantumchemistry7theditionbyiran_levinesolution_150418170158_conversion.pdf
2.1 MB
Solutions to Introduction to Quantum Mechanics - Ira N. Levine, 7ed
Free for academics -- Winmostar V10
Winmostar is simulation software for performing quantum chemical, molecular dynamics, and band calculations. MOPAC GAMESS, Quantum Espresso and more.
https://winmostar.com/en/
Winmostar is simulation software for performing quantum chemical, molecular dynamics, and band calculations. MOPAC GAMESS, Quantum Espresso and more.
https://winmostar.com/en/
Winmostar
Winmostar(TM)
量子化学計算、第一原理計算、分子動力学計算を効率的に操作できるGUIソフトウェア。
New Exotic Isotope of Fluorine Discovered: Fluorine-13 | Featured, Physics | Sci-News.com
http://www.sci-news.com/physics/fluorine-13-09522.html
http://www.sci-news.com/physics/fluorine-13-09522.html
Sci News
New Exotic Isotope of Fluorine Discovered: Fluorine-13
A team of U.S. physicists has created a new isotope of fluorine, fluorine-13 (13F), via a charge-exchange reaction between a beam of oxygen-13 (13O) and a beryllium-9 (9Be) target.
New 'quantum' approach helps solve an old problem in materials science
https://phys.org/news/2021-04-quantum-approach-problem-materials-science.html
https://phys.org/news/2021-04-quantum-approach-problem-materials-science.html
phys.org
New 'quantum' approach helps solve an old problem in materials science
One of the most important classes of problems that all scientists and mathematicians aspire to solve, due to their relevance in both science and real life, are optimization problems. From esoteric computer ...
Scientists Create a New Electronegativity Scale – SciTechDaily
https://scitechdaily.com/scientists-create-a-new-electronegativity-scale/
https://scitechdaily.com/scientists-create-a-new-electronegativity-scale/
SciTechDaily
Scientists Create a New Electronegativity Scale
Skoltech chemists have proposed a new electronegativity scale and published their findings in Nature Communications. The concept of electronegativity introduced by Linus Pauling, a great American chemist, in the 1930s refers to the ability of an atom to attract…
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions | Science Advances
https://advances.sciencemag.org/content/7/15/eabe4166
https://advances.sciencemag.org/content/7/15/eabe4166
Science Advances
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
RXNmapper constructs coherent atom-mapping rules from raw chemical reactions using unsupervised training of neural networks.
A graphene system that freezes electrons as the temperature rises
https://phys.org/news/2021-04-graphene-electrons-temperature.html
https://phys.org/news/2021-04-graphene-electrons-temperature.html
phys.org
A graphene system that freezes electrons as the temperature rises
Two teams of researchers have independently found that there exists a certain type of graphene system where electrons freeze as the temperature rises. The first team, with members from Israel, the U.S. ...
Graphene-like boron is stabilized by hydrogen, paving the way for practical applications – Physics World
https://physicsworld.com/a/graphene-like-boron-is-stabilized-by-hydrogen-paving-the-way-for-practical-applications/
https://physicsworld.com/a/graphene-like-boron-is-stabilized-by-hydrogen-paving-the-way-for-practical-applications/
Physics World
Graphene-like boron is stabilized by hydrogen, paving the way for practical applications
Analogue to graphane could be used in batteries and quantum computers